Solid State Communications最新文献_第2页

Smart optimization of rare-earth-based perovskite solar cells using machine learning approaches 利用机器学习方法对稀土钙钛矿太阳能电池进行智能优化

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-24 DOI: 10.1016/j.ssc.2026.116380

Ranadip Kundu

{"title":"Smart optimization of rare-earth-based perovskite solar cells using machine learning approaches","authors":"Ranadip Kundu","doi":"10.1016/j.ssc.2026.116380","DOIUrl":"10.1016/j.ssc.2026.116380","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) have attracted considerable attention due to their high power conversion efficiency (PCE), low fabrication cost, and lightweight nature; however, concerns regarding lead toxicity and long-term stability hinder large-scale deployment. In this work, a lead-free oxide perovskite, La<sub>0</sub>.<sub>5</sub>Ce<sub>0</sub>.<sub>5</sub>Fe<sub>0</sub>.<sub>9</sub>Cd<sub>0</sub>.<sub>1</sub>O<sub>3</sub> (LCFCO), is proposed and systematically investigated as a novel absorber material using the SCAPS-1D simulation framework. Partial substitution of Fe with Cd enables bandgap tuning to approximately 2.0 eV, enhancing optical absorption while maintaining structural robustness. The optimized device architecture consists of ITO/TiO<sub>2</sub>/LCFCO/NiO, where TiO<sub>2</sub> and NiO serve as stable electron and hole transport layers with favourable energy-level alignment. Comprehensive optimization was performed by varying absorber thickness, doping concentration, intrinsic defect density, interface properties, and resistive losses. The optimal absorber parameters were identified as a thickness of 0.5 μm, acceptor density of 1 × 10<sup>15</sup> cm<sup>−3</sup>, and defect density of 1 × 10<sup>13</sup> cm<sup>−3</sup>, yielding a maximum PCE of 19.51% under standard AM1.5G illumination. Key photovoltaic parameters, including J<sub>SC</sub>, V<sub>OC</sub>, FF, and PCE, were systematically analysed along with temperature and resistance effects. Furthermore, a machine-learning-assisted optimization strategy based on a Random Forest regressor was employed to validate simulation trends and identify dominant performance drivers, achieving a predictive accuracy of approximately 96%. The results highlight the strong potential of LCFCO as an environmentally benign absorber and demonstrate the effectiveness of combining device simulation with machine learning for accelerating the design of sustainable PSCs.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116380"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386656","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigations of transition metal-doped GeSe/GeTe monolayers: Electronic structure and optical properties 过渡金属掺杂GeSe/GeTe单层膜的研究：电子结构和光学性质

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-26 DOI: 10.1016/j.ssc.2026.116383

Zicheng Zhu , Yingying Zhao , Xianxin Deng , Jie Guo , Baoxue Li

{"title":"Investigations of transition metal-doped GeSe/GeTe monolayers: Electronic structure and optical properties","authors":"Zicheng Zhu , Yingying Zhao , Xianxin Deng , Jie Guo , Baoxue Li","doi":"10.1016/j.ssc.2026.116383","DOIUrl":"10.1016/j.ssc.2026.116383","url":null,"abstract":"<div><div>In this work, first-principles calculations based on density functional theory (DFT) were employed to systematically investigate the geometric structures, electronic properties, and optical characteristics of α-GeSe and α-GeTe monolayers. Electronic structure analysis reveals that GeSe exhibits a direct bandgap of about 1.15 eV at the Γ point, whereas GeTe possesses an indirect bandgap of approximately 0.87 eV, making it more favorable for infrared optoelectronic devices. Upon 3d transition metals doping, strong <em>p–d</em> hybridization between transition-metal (TM) 3d and host p orbitals introduces localized impurity states near the Fermi level, resulting in tunable magnetic and electronic properties. V and Cr dopants in GeTe induce spin splitting and metallic or half-metallic behavior, while Fe and Co dopants maintain metallicity with varied spin polarization strength. Comparatively, GeSe shows more localized 3d states and stronger magnetic moments due to weaker <em>p–d</em> coupling. Bader charge analysis reveals electron transfer from Ge and TM atoms to Se/Te atoms, more pronounced in GeSe, indicating higher ionicity and stronger electronic correlation. Overall, transition-metal doping effectively modulates the band structure, conductivity, and spin polarization of GeSe and GeTe, enabling controllable semiconductor-to-metal transitions. These results provide theoretical insight into designing Ge–VIA two-dimensional materials for spintronic and optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116383"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386657","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural, electronic, and optical properties of AgGaP2Se6 under pressure: An ab initio study 压力下AgGaP2Se6的结构、电子和光学性质：从头算研究

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-14 DOI: 10.1016/j.ssc.2026.116360

Zeshan Zada, Yufeng Li, Ye Tao, Jian-Tao Wang

{"title":"Structural, electronic, and optical properties of AgGaP2Se6 under pressure: An ab initio study","authors":"Zeshan Zada, Yufeng Li, Ye Tao, Jian-Tao Wang","doi":"10.1016/j.ssc.2026.116360","DOIUrl":"10.1016/j.ssc.2026.116360","url":null,"abstract":"<div><div>AgGaP<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mtext>Se</mtext></mrow><mrow><mn>6</mn></mrow></msub></mrow></math></span> can crystallize in orthorhombic <span><math><mi>α</mi></math></span>-phase and trigonal <span><math><mi>β</mi></math></span>-phase, depending on the preparation method at ambient conditions. Using ab initio calculations, we perform a detailed study of the structural, electronic, and optical properties of AgGaP<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mtext>Se</mtext></mrow><mrow><mn>6</mn></mrow></msub></mrow></math></span> compounds in orthorhombic and trigonal symmetry under pressure. Our energy-volume calculations shows that the <span><math><mi>β</mi></math></span>-phase is more stable than the <span><math><mi>α</mi></math></span>-phase at ground state. Meanwhile, we identify a novel orthorhombic phase of AgGaP<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mtext>Se</mtext></mrow><mrow><mn>6</mn></mrow></msub></mrow></math></span> (<span><math><mi>γ</mi></math></span>-phase) with <span><math><mrow><mi>P</mi><mi>b</mi><mi>c</mi><mi>a</mi></mrow></math></span> symmetry that is more stable than the original structure (<span><math><mi>β</mi></math></span>-phase) above <span><math><mo>∼</mo></math></span>30 GPa. This <span><math><mi>γ</mi></math></span>-phase is dynamically stable under elevated pressure and undergoes a semiconductor-to-metal transition driven by the formation of interlayer bonds. The observed strong optical absorption of the <span><math><mi>β</mi></math></span>-phase suggests that these materials are promising candidates for use in solar cells. The discovery confirms a new high-pressure phase for AgGaP<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mtext>Se</mtext></mrow><mrow><mn>6</mn></mrow></msub></mrow></math></span>, providing a fundamental advance for designing tailored quaternary materials under extreme conditions.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116360"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386728","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhancing gamma radiation shielding in Sm3+-doped B2O3-CaO-ZnO glasses via BaO incorporation: A correlative study of attenuation and material properties 掺入BaO增强Sm3+掺杂B2O3-CaO-ZnO玻璃的γ辐射屏蔽：衰减与材料性能的相关性研究

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-16 DOI: 10.1016/j.ssc.2026.116366

Manjunatha , M.I. Sayyed , A.S. Bennal , Awatif Alshamari , Feras Alnaimat , Sulochana P. Melinmath , Sanaa Alhumaidi , M.H.A. Mhareb

{"title":"Enhancing gamma radiation shielding in Sm3+-doped B2O3-CaO-ZnO glasses via BaO incorporation: A correlative study of attenuation and material properties","authors":"Manjunatha , M.I. Sayyed , A.S. Bennal , Awatif Alshamari , Feras Alnaimat , Sulochana P. Melinmath , Sanaa Alhumaidi , M.H.A. Mhareb","doi":"10.1016/j.ssc.2026.116366","DOIUrl":"10.1016/j.ssc.2026.116366","url":null,"abstract":"<div><div>In the present work, a new group of borate glasses with a specific composition (55-x)B<sub>2</sub>O<sub>3</sub>-8CaO-13ZnO-(13+x)BaO-1Sm<sub>2</sub>O<sub>3</sub>, where x = 0, 3, 6, and 9 mol%, was synthesized to study the radiation shielding, optical, and mechanical capabilities. The optical features were evaluated based on the absorption spectra by using UV-Vis. Meanwhile, the Makishima-Mackenzie principle was employed to assess the mechanical features. The gamma ray shielding features were measured empirically employing specific sources. Adding barium oxide (BaO) led to a reduction in the glass stability based on the mechanical property evaluation and transformed from BO<sub>3</sub> to BO<sub>4</sub> with the addition of modifiers. The band gap exhibited a drop with the addition of BaO due to the formation of non-bridging oxygen. On the other hand, the effectiveness of adding BaO is noted on radiation shielding features, which showed improvement. The results indicate that the current glasses are suitable for use in radiation shielding.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116366"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Magnetic plateaus and dilution effects in bilayer borophene structure: A Monte Carlo study 双层硼罗芬结构中的磁平台和稀释效应：蒙特卡罗研究

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-24 DOI: 10.1016/j.ssc.2026.116379

Z. Fadil , A. Jabar , M. Naziruddin Khan , Abdulrahman A. Alsayyari , Chaitany Jayprakash Raorane , Seong-Cheol Kim

引用次数: 0

Synthesis and characterization of samarium oxide (Sm2O3) nanoparticles for testing electrochemical sensing and photocatalytic applications 用于电化学传感和光催化测试的氧化钐纳米颗粒的合成与表征

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-21 DOI: 10.1016/j.ssc.2026.116372

S. Vishnu Priya , S. Gnanam , J. Gajendiran

引用次数: 0

On the Mössbauer isomer shift of elemental iron 铁元素的Mössbauer同分异构体位移

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-03 DOI: 10.1016/j.ssc.2026.116334

S.K. Dedushenko , V.G. Kostishin , S.V. Stepanov

引用次数: 0

Density functional theory study of 2D metallic XSeS (X=Pb, Bi) monolayers 二维金属XSeS （X=Pb, Bi）单层的密度泛函理论研究

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-24 DOI: 10.1016/j.ssc.2026.116385

S. Dahri , A. Jabar , L. Bahmad , L.B. Drissi , R. Ahl Laamara

{"title":"Density functional theory study of 2D metallic XSeS (X=Pb, Bi) monolayers","authors":"S. Dahri , A. Jabar , L. Bahmad , L.B. Drissi , R. Ahl Laamara","doi":"10.1016/j.ssc.2026.116385","DOIUrl":"10.1016/j.ssc.2026.116385","url":null,"abstract":"<div><div>First-principles calculations have been performed in this research to assess the electronic, optical, and thermal properties of a non-magnetic metal in a 2D form, in a fully systematic manner. While examining the electronic structure, the considerable conductivity and thus the prospective use of the material as electrodes in energy storage devices, interconnects, and even nanoelectronic devices, was confirmed. It also possesses great dielectric properties and good light absorption in a few energy bands, which implies that it may be used to make transparent conductive films, photodetectors, and even devices that use plasmonics. The material was also subjected to a study of its thermodynamic properties (specific heat, Debye temperature, and entropy) under a range of temperatures and pressures and was found to be of excellent structural stability and operational stability under a myriad of conditions. For flexible electronics, high-speed devices at the nanoscale, sensors, and optoelectronics, this material is likely of great importance because of its high electrical conductivity, increased thermal stability, and the ability to optically adjust and control temperature. The future potential concerning non-magnetic 2D metals is promising.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116385"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386668","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synergistic enhancement of magnetic and microwave absorption properties in Ba substituted DyFeO3 perovskite Ba取代的DyFeO3钙钛矿磁性和微波吸收性能的协同增强

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-21 DOI: 10.1016/j.ssc.2026.116374

Arja Vani , Anusha Karumuri , Tinku Baidya

{"title":"Synergistic enhancement of magnetic and microwave absorption properties in Ba substituted DyFeO3 perovskite","authors":"Arja Vani , Anusha Karumuri , Tinku Baidya","doi":"10.1016/j.ssc.2026.116374","DOIUrl":"10.1016/j.ssc.2026.116374","url":null,"abstract":"<div><div>Dy<sub>1-<em>x</em></sub>Ba<sub><em>x</em></sub>FeO<sub>3</sub> (<em>x</em> = 0 to 0.3) nanoparticles were synthesized via a sol–gel route, and their structural, morphological, magnetic, and electromagnetic properties were systematically investigated. X-ray diffraction and Rietveld refinement revealed a gradual transition from orthorhombic (<em>Pbnm</em>) to cubic (<em>Pm3̅m</em>) symmetry with increasing Ba content, accompanied by lattice expansion, reduced octahedral tilting, and a slight decrease in crystallite size. Raman spectroscopy confirmed the suppression of orthorhombic distortions and modifications in Fe-O bonding. XPS study indicated the coexistence of Fe<sup>3+</sup> and Fe<sup>4+</sup> ions, increasing the Fe<sup>4+</sup>/Fe<sup>3+</sup> ratio with increasing Ba substitution up to 30%. Magnetic measurements demonstrated enhanced saturation and remanent magnetization with reduced coercivity, reflecting the modulation of spin interactions through Fe–O–Fe bond angle adjustments and double-exchange pathways. Electromagnetic studies in the 2–18 GHz range reveal that Dy<sub>1-x</sub>Ba<sub>x</sub>FeO<sub>3</sub> nanoparticles exhibit composition-dependent microwave absorption behavior; notably, the <em>x</em> = 0.1 sample delivers the best overall absorption performance with effective impedance matching at a reduced thickness of 3.2 mm, whereas the <em>x</em> = 0.3 composition achieves the strongest minimum reflection loss (RL<sub>min</sub> = −35.2 dB). The results highlight the tunable structural, magnetic, and electromagnetic properties of Dy<sub>1-<em>x</em></sub>Ba<sub><em>x</em></sub>FeO<sub>3</sub> nanoparticles, making them promising candidates for spintronic applications, magnetic sensors, and microwave absorbing devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116374"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tunable p-type doping in CsPbBr3 via group IB metals for enhanced solar cell performance 通过IB族金属在CsPbBr3中可调p型掺杂以增强太阳能电池性能

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-16 DOI: 10.1016/j.ssc.2026.116370

Xingyu Chen , Yuhuan Li , Zeyu Lin , Mai Hu , Wenlong Liu , Shenshen Zeng , Yonghui Du , Miao Zhang

{"title":"Tunable p-type doping in CsPbBr3 via group IB metals for enhanced solar cell performance","authors":"Xingyu Chen , Yuhuan Li , Zeyu Lin , Mai Hu , Wenlong Liu , Shenshen Zeng , Yonghui Du , Miao Zhang","doi":"10.1016/j.ssc.2026.116370","DOIUrl":"10.1016/j.ssc.2026.116370","url":null,"abstract":"<div><div>The heterovalent doping technology based on lead halide perovskites enables precise control of the hole concentration in materials by tuning the doping concentration, thereby effectively achieving p-type doping. In this study, group-IB ions (Au, Ag, Cu) are introduced to partially substitute the Pb cation in CsPbBr<sub>3</sub> at different concentrations. A systematic investigation is conducted on the structural stability, electronic structure, and optical properties of the doped perovskites using density functional theory. The results indicate that thermodynamically stable configurations are formed after doping, suggesting their feasibility for experimental synthesis. Through analysis of the band structures and density of states, it is found that ion doping can raise the position of the valence band, enabling it to cross the Fermi level, which facilitates the emergence of pronounced p-type semiconductor characteristics. Additionally, both the type and concentration of the dopant ions significantly influence the band gap of CsPbBr<sub>3</sub>, causing it to vary within the range of 1.10 eV to 2.51 eV. This variation further enhances the material's light absorption capability in the visible and infrared regions. The spectral-limited maximum efficiency is used to evaluate the photovoltaic efficiency of the studied materials. The results reveal a substantial improvement in photovoltaic efficiency for the doped perovskites compared to CsPbBr<sub>3</sub>, indicating their promising potential for application in p-n junction solar cells.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116370"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0